Phytochemical Database for Neurological Disease

Phytochemical Name : Phellodenol C

Pubchem CID : 10879399

Molecular formula: C14H14O4

Molecular weight : 246.260

Canonical SMILES : CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)CO

Synonymes : Phellodenol C|612086-89-2|2H-1-Benzopyran-2-one, 7-hydroxy-6-((2Z)-4-hydroxy-3-methyl-2-butenyl)-

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H14O4

Molecular weight (g/mol) : 246.260

Num. heavy atoms : 18

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.210

Num. rotatable bonds : 3

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 69.390

Plasma TPSA : 70.670

Lipophilicity

Log P_o/w (iLOGP) : 2.150

Log P_o/w (XLOGP3) : 2.230

Log P_o/w (WLOGP) : 1.980

Log P_o/w (MLOGP) : 1.520

Log P_o/w (SILICOS-IT) : 2.890

Consensus Log P_o/w : 2.150

Water Solubility

Log S (ESOL) : -2.980

Solubility : 2.55E-01 mg/ml; 1.04E-03 mol/l

Class : Soluble

Log S (Ali) : -3.350

Solubility : 1.10E-01 mg/ml; 4.47E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.750

Solubility : 4.34E-02 mg/ml; 1.76E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.382

BBB permeant : -0.055

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.775

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Coumarins and derivatives

Subclass : Hydroxycoumarins

Parent Level 1 : 7-hydroxycoumarins